[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate

C26H22ClF3N2O3 — CID 57082016

IUPAC[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILES[2H]c1cc(C(F)(F)F)cc(Cl)c1N[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m0/s1/i12D
InChIKeyINISTDXBRIBGOC-VOJKBEEFSA-N
MW503.93 g/mol
LogP7.40
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate

[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 57082016) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 503.93 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID57082016
Molecular FormulaC26H22ClF3N2O3
Molecular Weight503.93 g/mol
Exact Mass503.13
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILES[2H]c1cc(C(F)(F)F)cc(Cl)c1N[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m0/s1/i12D
InChIKeyINISTDXBRIBGOC-VOJKBEEFSA-N
XLogP7.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate with MolForge

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Related Compounds

[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
[(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate
CID 176988378
[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 54101824
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 23332415
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
(2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid
CID 56996237
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
CID 88634803

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 57082016) is [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate is [2H]c1cc(C(F)(F)F)cc(Cl)c1N[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is INISTDXBRIBGOC-VOJKBEEFSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m0/s1/i12D.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 503.93 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 57082016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).